pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H16F3N3O2 — CID 70974629

IUPACpyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ncccn1)N1CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)29-18-6-4-14(5-7-18)16-3-2-15-8-11-27(13-17(15)12-16)20(28)19-25-9-1-10-26-19/h1-7,9-10,12H,8,11,13H2
InChIKeyIEZQQBZWMHLCJG-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.24
Rot. Bonds3

About pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70974629) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namepyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70974629
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Namepyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ncccn1)N1CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)29-18-6-4-14(5-7-18)16-3-2-15-8-11-27(13-17(15)12-16)20(28)19-25-9-1-10-26-19/h1-7,9-10,12H,8,11,13H2
InChIKeyIEZQQBZWMHLCJG-UHFFFAOYSA-N
XLogP4.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974858
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 121190939
6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 86265118
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 69271185
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974751
3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 53224302
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 28875531
1-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperazin-1-yl]ethanone
CID 139573877
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
CID 117212978

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70974629) is pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ncccn1)N1CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1.
What is the InChIKey of pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is IEZQQBZWMHLCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)29-18-6-4-14(5-7-18)16-3-2-15-8-11-27(13-17(15)12-16)20(28)19-25-9-1-10-26-19/h1-7,9-10,12H,8,11,13H2.
What are the key properties of pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 399.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70974629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).